CID 491632

Schembl13708054

Structural Information

Molecular Formula
C34H47N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC=C)C(=O)NC(CC=C)C(=O)C(=O)NCC(=O)NC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C34H47N5O9/c1-5-13-24(29(41)32(44)35-19-26(40)38-28(33(45)46)23-17-11-8-12-18-23)36-30(42)25(14-6-2)37-31(43)27(22-15-9-7-10-16-22)39-34(47)48-20-21(3)4/h5-6,8,11-12,17-18,21-22,24-25,27-28H,1-2,7,9-10,13-16,19-20H2,3-4H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,47)(H,45,46)
InChIKey
HMRWVGZKYOHNCG-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]pent-4-enoylamino]-2-oxohex-5-enoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

669.3374 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.34468 235.5
[M+Na]+ 692.32662 255.1
[M-H]- 668.33012 254.6
[M+NH4]+ 687.37122 251.7
[M+K]+ 708.30056 246.3
[M+H-H2O]+ 652.33466 240.1
[M+HCOO]- 714.33560 224.5
[M+CH3COO]- 728.35125 285.1
[M+Na-2H]- 690.31207 284.9
[M]+ 669.33685 225.4
[M]- 669.33795 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe